data_CO9
# 
_chem_comp.id                                    CO9 
_chem_comp.name                                  1-({2-[(1S)-1-AMINOETHYL]-1,3-OXAZOL-4-YL}CARBONYL)-L-PROLYL-L-TRYPTOPHAN 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H25 N5 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-02-02 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        439.464 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CO9 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye/OEToolkits V1.4.2" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
CO9 C1   C1   C 0 1 N N N -16.013 -21.603 -0.507  5.397  -5.810 2.017  C1   CO9 1  
CO9 N1   N1   N 0 1 N N N -15.887 -19.200 0.077   6.141  -3.543 2.548  N1   CO9 2  
CO9 O1   O1   O 0 1 N N N -13.471 -19.850 -5.566  2.290  -2.207 -2.516 O1   CO9 3  
CO9 C2   C2   C 0 1 N N S -15.391 -20.246 -0.821  5.942  -4.482 1.447  C2   CO9 4  
CO9 N2   N2   N 0 1 Y N N -14.829 -19.979 -3.191  3.871  -3.542 0.386  N2   CO9 5  
CO9 O2   O2   O 0 1 N N N -13.660 -17.096 -7.497  0.751  0.027  -0.214 O2   CO9 6  
CO9 C3   C3   C 0 1 Y N N -15.680 -19.877 -2.245  5.129  -3.921 0.357  C3   CO9 7  
CO9 N3   N3   N 0 1 N N N -15.203 -19.305 -6.867  1.337  -2.531 -0.416 N3   CO9 8  
CO9 O3   O3   O 0 1 N N N -11.585 -16.360 -11.216 -3.330 0.754  -1.229 O3   CO9 9  
CO9 C4   C4   C 0 1 Y N N -15.387 -19.571 -4.342  3.658  -3.109 -0.892 C4   CO9 10 
CO9 N4   N4   N 0 1 N N N -12.131 -18.417 -8.449  -0.941 -0.147 -1.803 N4   CO9 11 
CO9 O4   O4   O 0 1 N N N -11.871 -18.566 -11.219 -2.850 2.908  -1.716 O4   CO9 12 
CO9 C5   C5   C 0 1 N N N -14.656 -19.570 -5.626  2.365  -2.580 -1.348 C5   CO9 13 
CO9 N5   N5   N 0 1 Y N N -8.205  -20.551 -10.391 2.148  -0.016 -4.848 N5   CO9 14 
CO9 O5   O5   O 0 1 Y N N -16.831 -19.399 -2.734  5.757  -3.771 -0.841 O5   CO9 15 
CO9 C6   C6   C 0 1 N N N -16.621 -19.039 -7.224  1.403  -2.970 0.978  C6   CO9 16 
CO9 C7   C7   C 0 1 N N N -16.740 -19.434 -8.713  0.069  -2.556 1.579  C7   CO9 17 
CO9 C8   C8   C 0 1 N N N -15.383 -18.939 -9.271  -0.882 -2.605 0.385  C8   CO9 18 
CO9 C9   C9   C 0 1 N N S -14.418 -19.246 -8.115  -0.016 -2.131 -0.776 C9   CO9 19 
CO9 C10  C10  C 0 1 N N N -13.378 -18.166 -8.011  -0.021 -0.636 -0.896 C10  CO9 20 
CO9 C11  C11  C 0 1 N N S -11.317 -17.386 -9.094  -1.114 1.262  -2.072 C11  CO9 21 
CO9 C12  C12  C 0 1 N N N -9.806  -17.614 -8.786  -0.873 1.576  -3.554 C12  CO9 22 
CO9 C13  C13  C 0 1 Y N N -9.285  -18.984 -9.228  0.503  1.171  -4.026 C13  CO9 23 
CO9 C14  C14  C 0 1 Y N N -8.475  -19.213 -10.280 0.813  -0.044 -4.544 C14  CO9 24 
CO9 C15  C15  C 0 1 Y N N -8.841  -21.249 -9.396  2.682  1.211  -4.525 C15  CO9 25 
CO9 C16  C16  C 0 1 Y N N -8.899  -22.623 -9.057  3.990  1.691  -4.658 C16  CO9 26 
CO9 C17  C17  C 0 1 Y N N -9.653  -23.039 -7.954  4.245  3.000  -4.239 C17  CO9 27 
CO9 C18  C18  C 0 1 Y N N -10.360 -22.094 -7.174  3.230  3.795  -3.709 C18  CO9 28 
CO9 C19  C19  C 0 1 Y N N -10.315 -20.740 -7.494  1.926  3.302  -3.582 C19  CO9 29 
CO9 C20  C20  C 0 1 Y N N -9.556  -20.297 -8.609  1.646  1.985  -3.998 C20  CO9 30 
CO9 C21  C21  C 0 1 N N N -11.598 -17.397 -10.592 -2.501 1.734  -1.659 C21  CO9 31 
CO9 C22  C22  C 0 1 Y N N -16.663 -19.201 -4.050  4.791  -3.243 -1.643 C22  CO9 32 
CO9 H11A 1H1  H 0 0 N N N -16.163 -22.163 -1.442  5.274  -6.546 1.214  H11A CO9 33 
CO9 H12  2H1  H 0 1 N N N -15.342 -22.169 0.156   6.066  -6.238 2.771  H12  CO9 34 
CO9 H13  3H1  H 0 1 N N N -16.983 -21.455 -0.009  4.422  -5.667 2.496  H13  CO9 35 
CO9 HN11 1HN1 H 0 0 N N N -16.000 -19.576 0.997   6.239  -2.576 2.327  HN11 CO9 36 
CO9 HN12 2HN1 H 0 0 N N N -15.231 -18.445 0.104   6.373  -3.914 3.444  HN12 CO9 37 
CO9 H2   H2   H 0 1 N N N -14.305 -20.328 -0.669  6.976  -4.703 1.104  H2   CO9 38 
CO9 HO3  HO3  H 0 1 N N N -11.785 -16.536 -12.128 -4.226 1.056  -0.968 HO3  CO9 39 
CO9 HN4  HN4  H 0 1 N N N -11.750 -19.334 -8.331  -1.524 -0.810 -2.305 HN4  CO9 40 
CO9 HN5  HN5  H 0 1 N N N -7.627  -20.961 -11.097 2.667  -0.783 -5.251 HN5  CO9 41 
CO9 H61  1H6  H 0 1 N N N -16.872 -17.978 -7.077  2.258  -2.516 1.486  H61  CO9 42 
CO9 H62  2H6  H 0 1 N N N -17.318 -19.608 -6.591  1.523  -4.059 0.980  H62  CO9 43 
CO9 H71  1H7  H 0 1 N N N -17.595 -18.948 -9.206  0.131  -1.530 1.962  H71  CO9 44 
CO9 H72  2H7  H 0 1 N N N -16.925 -20.506 -8.877  -0.242 -3.207 2.400  H72  CO9 45 
CO9 H81  1H8  H 0 1 N N N -15.101 -19.469 -10.193 -1.196 -3.642 0.215  H81  CO9 46 
CO9 H82  2H8  H 0 1 N N N -15.392 -17.878 -9.562  -1.777 -1.996 0.544  H82  CO9 47 
CO9 H9   H9   H 0 1 N N N -13.908 -20.204 -8.293  -0.312 -2.557 -1.740 H9   CO9 48 
CO9 H11  H11  H 0 1 N N N -11.581 -16.395 -8.696  -0.395 1.786  -1.431 H11  CO9 49 
CO9 H121 1H12 H 0 0 N N N -9.663  -17.530 -7.699  -1.613 1.060  -4.180 H121 CO9 50 
CO9 H122 2H12 H 0 0 N N N -9.243  -16.857 -9.352  -1.030 2.646  -3.745 H122 CO9 51 
CO9 H14  H14  H 0 1 N N N -8.093  -18.450 -10.942 0.227  -0.933 -4.732 H14  CO9 52 
CO9 H16  H16  H 0 1 N N N -8.362  -23.349 -9.649  4.781  1.073  -5.070 H16  CO9 53 
CO9 H17  H17  H 0 1 N N N -9.695  -24.087 -7.697  5.250  3.403  -4.329 H17  CO9 54 
CO9 H18  H18  H 0 1 N N N -10.939 -22.425 -6.324  3.452  4.810  -3.391 H18  CO9 55 
CO9 H19  H19  H 0 1 N N N -10.858 -20.026 -6.893  1.146  3.934  -3.167 H19  CO9 56 
CO9 H22  H22  H 0 1 N N N -17.399 -18.821 -4.744  5.074  -3.037 -2.665 H22  CO9 57 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
CO9 C1  C2   SING N N 1  
CO9 C1  H11A SING N N 2  
CO9 C1  H12  SING N N 3  
CO9 C1  H13  SING N N 4  
CO9 N1  C2   SING N N 5  
CO9 N1  HN11 SING N N 6  
CO9 N1  HN12 SING N N 7  
CO9 O1  C5   DOUB N N 8  
CO9 C2  C3   SING N N 9  
CO9 C2  H2   SING N N 10 
CO9 N2  C4   SING Y N 11 
CO9 N2  C3   DOUB Y N 12 
CO9 O2  C10  DOUB N N 13 
CO9 C3  O5   SING Y N 14 
CO9 N3  C9   SING N N 15 
CO9 N3  C6   SING N N 16 
CO9 N3  C5   SING N N 17 
CO9 O3  C21  SING N N 18 
CO9 O3  HO3  SING N N 19 
CO9 C4  C5   SING N N 20 
CO9 C4  C22  DOUB Y N 21 
CO9 N4  C11  SING N N 22 
CO9 N4  C10  SING N N 23 
CO9 N4  HN4  SING N N 24 
CO9 O4  C21  DOUB N N 25 
CO9 N5  C14  SING Y N 26 
CO9 N5  C15  SING Y N 27 
CO9 N5  HN5  SING N N 28 
CO9 O5  C22  SING Y N 29 
CO9 C6  C7   SING N N 30 
CO9 C6  H61  SING N N 31 
CO9 C6  H62  SING N N 32 
CO9 C7  C8   SING N N 33 
CO9 C7  H71  SING N N 34 
CO9 C7  H72  SING N N 35 
CO9 C8  C9   SING N N 36 
CO9 C8  H81  SING N N 37 
CO9 C8  H82  SING N N 38 
CO9 C9  C10  SING N N 39 
CO9 C9  H9   SING N N 40 
CO9 C11 C21  SING N N 41 
CO9 C11 C12  SING N N 42 
CO9 C11 H11  SING N N 43 
CO9 C12 C13  SING N N 44 
CO9 C12 H121 SING N N 45 
CO9 C12 H122 SING N N 46 
CO9 C13 C14  DOUB Y N 47 
CO9 C13 C20  SING Y N 48 
CO9 C14 H14  SING N N 49 
CO9 C15 C16  DOUB Y N 50 
CO9 C15 C20  SING Y N 51 
CO9 C16 C17  SING Y N 52 
CO9 C16 H16  SING N N 53 
CO9 C17 C18  DOUB Y N 54 
CO9 C17 H17  SING N N 55 
CO9 C18 C19  SING Y N 56 
CO9 C18 H18  SING N N 57 
CO9 C19 C20  DOUB Y N 58 
CO9 C19 H19  SING N N 59 
CO9 C22 H22  SING N N 60 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
CO9 SMILES           ACDLabs              10.04 O=C(c1nc(oc1)C(N)C)N4C(C(=O)NC(C(=O)O)Cc3c2ccccc2nc3)CCC4 
CO9 InChI            InChI                1.02b 
InChI=1/C22H25N5O5/c1-12(23)20-26-17(11-32-20)21(29)27-8-4-7-18(27)19(28)25-16(22(30)31)9-13-10-24-15-6-3-2-5-14(13)15/h2-3,5-6,10-12,16,18,24H,4,7-9,23H2,1H3,(H,25,28)(H,30,31)/t12-,16-,18-/m0/s1/f/h25,30H 
CO9 InChIKey         InChI                1.02b FBRCDLGEWAXPMI-MCRHYAKNDQ 
CO9 SMILES_CANONICAL CACTVS               3.341 C[C@H](N)c1occ(n1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(O)=O 
CO9 SMILES           CACTVS               3.341 C[CH](N)c1occ(n1)C(=O)N2CCC[CH]2C(=O)N[CH](Cc3c[nH]c4ccccc34)C(O)=O 
CO9 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@@H](c1nc(co1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc3c[nH]c4c3cccc4)C(=O)O)N 
CO9 SMILES           "OpenEye OEToolkits" 1.5.0 CC(c1nc(co1)C(=O)N2CCCC2C(=O)NC(Cc3c[nH]c4c3cccc4)C(=O)O)N 
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
CO9 "SYSTEMATIC NAME" ACDLabs              10.04 1-({2-[(1S)-1-aminoethyl]-1,3-oxazol-4-yl}carbonyl)-L-prolyl-L-tryptophan                                                         
CO9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-[[(2S)-1-[[2-[(1S)-1-aminoethyl]-1,3-oxazol-4-yl]carbonyl]pyrrolidin-2-yl]carbonylamino]-3-(1H-indol-3-yl)propanoic acid" 
# 
